program save_one_e_dm implicit none BEGIN_DOC ! programs that computes the one body density on the mo basis for alpha and beta electrons ! from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities. ! ! Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation. ! ! This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module). END_DOC read_wf = .True. touch read_wf call routine_save_one_e_dm end subroutine routine_save_one_e_dm implicit none BEGIN_DOC ! routine called by :c:func:`save_one_e_dm` END_DOC call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo(one_e_dm_mo_alpha) call ezfio_set_aux_quantities_data_one_e_dm_beta_mo(one_e_dm_mo_beta) end